subject:"\[gmx\-users\] Difference in properties when method of adding urea molecules is changed in a simulation box\(Andr\?Farias de Moura\)"

Re: [gmx-users] Difference in properties when method of adding urea molecules is changed in a simulation box(Andr?Farias de Moura)

2017-06-06 Thread Justin Lemkul

On 6/6/17 2:34 AM, Apramita Chand wrote: Dear Andre, I added around 56 molecules of urea to 966 water. The peptide is just 6 residues and I just wanted to see its preferred conformations as well as hydrogen bonding. I will definitely try to extend the simulation to atleast 100ns. For the

Re: [gmx-users] Difference in properties when method of adding urea molecules is changed in a simulation box(Andr?Farias de Moura)

2017-06-06 Thread Apramita Chand

Dear Andre, I added around 56 molecules of urea to 966 water. The peptide is just 6 residues and I just wanted to see its preferred conformations as well as hydrogen bonding. I will definitely try to extend the simulation to atleast 100ns. For the equilibration, I found that the temperature and